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Search term: MF = 'C_{16}H_{16}N_{4}O_{2}'
ChemSpider 2D Image | N-(4-{[(2E)-2-(3-Pyridinylmethylene)hydrazino]carbonyl}phenyl)propanamide | C16H16N4O2

N-(4-{[(2E)-2-(3-Pyridinylmethylene)hydrazino]carbonyl}phenyl)propanamide

  • Molecular FormulaC16H16N4O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5268095

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Benzoic acid, 4-[(1-oxopropyl)amino]-, 2-[(1E)-3-pyridinylmethylene]hydrazide [ACD/Index Name]
N-(4-{[(2E)-2-(3-Pyridinylmethylen)hydrazino]carbonyl}phenyl)propanamid [German] [ACD/IUPAC Name]
N-(4-{[(2E)-2-(3-Pyridinylmethylene)hydrazino]carbonyl}phenyl)propanamide [ACD/IUPAC Name]
N-(4-{[(2E)-2-(3-Pyridinylméthylène)hydrazino]carbonyl}phényl)propanamide [French] [ACD/IUPAC Name]
N-(4-{[(2E)-2-(Pyridin-3-ylmethylene)hydrazino]carbonyl}phenyl)propanamide
314766-00-2 [RN]
4-(PROPANOYLAMINO)-N-(PYRIDIN-3-YLMETHYLIDENEAMINO)BENZAMIDE
4-(propanoylamino)-N-[(E)-pyridin-3-ylmethylideneamino]benzamide
benzoic acid, 4-[(1-oxopropyl)amino]-, (3-pyridinylmethylene)hydrazide
benzoic acid, 4-[(1-oxopropyl)amino]-, [(1E)-3-pyridinylmethylene]hydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40435059 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-011  (Modified Grain method)
    Subcooled liquid VP: 2.16E-009 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.476e+004
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21198 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.968E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -13.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.399
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6621
   Biowin2 (Non-Linear Model)     :   0.4636
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2759  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6069  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0295
   Biowin6 (MITI Non-Linear Model):   0.0193
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1253
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.88E-007 Pa (2.16E-009 mm Hg)
  Log Koa (Koawin est  ): 14.399
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.4 
       Octanol/air (Koa) model:  61.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.8675 E-12 cm3/molecule-sec
      Half-Life =     0.513 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.151 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3289
      Log Koc:  3.517 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.217 (BCF = 1.647)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.675E+011  hours   (2.781E+010 days)
    Half-Life from Model Lake : 7.281E+012  hours   (3.034E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.19e-005       12.3         1000       
   Water     38.2            900          1000       
   Soil      61.7            1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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